Inclusion complexes of γ-cyclodextrin and carboxyl-modified γ-cyclodextrin with C60: synthesis, characterization and controlled release application via microgels

Carboxyl modified γ-cyclodextrin (CDSA) with a substitution degree of about 9.5 was prepared by the esterification of γ-cyclodextrin (CD) with succinic anhydride in pyridine at 90 °C. The chemical composition and the structure of CDSA were characterized by FT-IR, MALDI-TOF, X-ray diffraction pattern, potentiometric titration and TGA. Modified and native γ-cyclodextrin associate with fullerene (C₆₀) in DMF-toluene mixture resulting 1:1 CDSA:C₆₀ and CD:C₆₀ inclusion complexes. Aqueous solutions of native cyclodextrin, carboxyl-modified cyclodextrin and their inclusion complexes with C₆₀ were used as microgel solvent (or swelling agent) for controlled release application. The release of solutions was induced by shear stress and demonstrated using rheo-optical set-up.     

DG-AMMOS: A New tool to generate 3D conformation of small molecules using Distance Geometry and Automated Molecular Mechanics Optimization for in silico Screening

Background  

Discovery of new bioactive molecules that could enter drug discovery programs or that could serve as chemical probes is a very complex and costly endeavor. Structure-based and ligand-based in silico screening approaches are nowadays extensively used to complement experimental screening approaches in order to increase the effectiveness of the process and facilitating the screening of thousands or millions of small molecules against a biomolecular target. Both in silico screening methods require as input a suitable chemical compound collection and most often the 3D structure of the small molecules has to be generated since compounds are usually delivered in 1D SMILES, CANSMILES or in 2D SDF formats.     

Preparation of gelatin/poly(vinyl alcohol) film modified by methyl methacrylate and gamma irradiation

The properties of gelatin–polyvinyl alcohol (G–PVA) blend films were improved by methyl methacrylate (MMA) and γ irradiation for a practical viewpoint. The films were prepared by the casting method, modified by glycerol and MMA monomer, and their mechanical properties were also studied. The gelatin-based films were successfully prepared using γ irradiation (3.1 kGy) and gelatin: PVA = 97:3 (w/w) as optimized. Tensile properties of the films were studied and thermal properties of the films were characterized by thermogravimetric analysis and dynamic mechanical analysis pointed out that MMA treated both gelatin films, and G–PVA blend films showed less thermal degradation than untreated films. In addition, structural and morphological features of the gelatin-based films were examined by Fourier transform infrared and scanning electron microscopy, respectively. The ultimate results of the present study showed remarkable enhancement in tensile properties (> 40%) and a reduction in elongation at break of the films, thanks to the MMA addition and γ irradiation.